CID 3041889

4-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinepropanol maleate

Structural Information

Molecular Formula
C21H24ClFN2OS
SMILES
C1CN(CCN1CCCO)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC(=C4)F
InChI
InChI=1S/C21H24ClFN2OS/c22-16-2-5-20-15(12-16)13-19(18-4-3-17(23)14-21(18)27-20)25-9-7-24(8-10-25)6-1-11-26/h2-5,12,14,19,26H,1,6-11,13H2
InChIKey
GSAYMGGXTURNMD-UHFFFAOYSA-N
Compound name
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

406.1282 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13548 191.3
[M+Na]+ 429.11742 197.8
[M-H]- 405.12092 194.0
[M+NH4]+ 424.16202 201.8
[M+K]+ 445.09136 194.1
[M+H-H2O]+ 389.12546 182.1
[M+HCOO]- 451.12640 193.2
[M+CH3COO]- 465.14205 198.2
[M+Na-2H]- 427.10287 190.4
[M]+ 406.12765 187.6
[M]- 406.12875 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe